REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s2z_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSLKGSRTEK NILTAFAGES QARNRYNYFG GQAKKDGFVQ ISDIFAETAD DATA SEQUENCE QEREHAKRLF KFLEGGDLEI VAAFPAGIIA DTHANLIASA AGEHHEYTEM DATA SEQUENCE YPSFARIARE EGYEEIARVF ASIAVAEEFH EKRFLDFARN IKEGRVFLRE DATA SEQUENCE QATKWRCRNC GYVHEGTGAP ELCPACAHPK AHFELLGINW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.704 176.600 0.173 0.000 0.988 2 K CA 0.000 56.339 56.287 0.087 0.000 0.838 2 K CB 0.000 32.515 32.500 0.026 0.000 1.064 3 S N -0.013 115.761 115.700 0.123 0.000 2.579 3 S HA 0.191 4.661 4.470 0.001 0.000 0.275 3 S C 0.785 175.478 174.600 0.156 0.000 1.345 3 S CA -0.615 57.646 58.200 0.100 0.000 1.031 3 S CB 0.101 63.333 63.200 0.053 0.000 0.892 3 S HN 0.538 nan 8.310 nan 0.000 0.529 4 L N 2.944 124.173 121.223 0.011 0.000 2.477 4 L HA 0.143 4.483 4.340 0.001 0.000 0.220 4 L C 0.925 177.772 176.870 -0.038 0.000 1.106 4 L CA -0.019 54.747 54.840 -0.124 0.000 0.851 4 L CB -0.301 41.587 42.059 -0.285 0.000 0.994 4 L HN 0.693 nan 8.230 nan 0.000 0.462 5 K N 1.049 121.445 120.400 -0.008 0.000 2.477 5 K HA -0.002 4.318 4.320 0.001 0.000 0.275 5 K C 1.043 177.652 176.600 0.016 0.000 1.054 5 K CA 0.703 56.989 56.287 -0.003 0.000 1.135 5 K CB -0.256 32.246 32.500 0.003 0.000 0.854 5 K HN 0.201 nan 8.250 nan 0.000 0.484 6 G N 1.879 110.681 108.800 0.004 0.000 2.184 6 G HA2 -0.378 3.582 3.960 0.001 0.000 0.264 6 G HA3 -0.378 3.582 3.960 0.001 0.000 0.264 6 G C 0.201 175.115 174.900 0.023 0.000 0.975 6 G CA 0.519 45.626 45.100 0.012 0.000 0.642 6 G HN 1.101 nan 8.290 nan 0.000 0.536 7 S N -0.818 114.901 115.700 0.031 0.000 2.632 7 S HA 0.632 5.102 4.470 0.001 0.000 0.267 7 S C 1.328 175.933 174.600 0.009 0.000 1.276 7 S CA 0.098 58.335 58.200 0.062 0.000 0.998 7 S CB 1.549 64.847 63.200 0.163 0.000 0.953 7 S HN 0.358 nan 8.310 nan 0.000 0.547 8 R N 0.132 120.644 120.500 0.020 0.000 2.115 8 R HA -0.034 4.306 4.340 0.001 0.000 0.226 8 R C 2.073 178.319 176.300 -0.090 0.000 1.100 8 R CA 1.499 57.582 56.100 -0.029 0.000 0.980 8 R CB -0.951 29.341 30.300 -0.012 0.000 0.875 8 R HN 0.746 nan 8.270 nan 0.000 0.445 9 T N 0.901 115.420 114.554 -0.057 0.000 2.788 9 T HA -0.188 4.162 4.350 0.001 0.000 0.268 9 T C 1.638 176.238 174.700 -0.167 0.000 1.044 9 T CA 1.405 63.437 62.100 -0.113 0.000 1.139 9 T CB -0.083 68.710 68.868 -0.125 0.000 0.867 9 T HN 0.414 nan 8.240 nan 0.000 0.454 10 E N 1.091 121.186 120.200 -0.176 0.000 2.058 10 E HA -0.200 4.151 4.350 0.001 0.000 0.194 10 E C 2.064 178.612 176.600 -0.087 0.000 0.997 10 E CA 1.194 57.509 56.400 -0.142 0.000 0.801 10 E CB 0.006 29.637 29.700 -0.114 0.000 0.746 10 E HN 0.419 nan 8.360 nan 0.000 0.450 11 K N 0.053 120.398 120.400 -0.091 0.000 2.097 11 K HA -0.085 4.235 4.320 0.001 0.000 0.205 11 K C 1.993 178.512 176.600 -0.134 0.000 1.050 11 K CA 1.175 57.419 56.287 -0.072 0.000 0.938 11 K CB -0.087 32.375 32.500 -0.063 0.000 0.718 11 K HN 0.126 nan 8.250 nan 0.000 0.442 12 N N 1.282 119.789 118.700 -0.321 0.000 2.188 12 N HA -0.100 4.640 4.740 0.001 0.000 0.184 12 N C 1.850 177.185 175.510 -0.292 0.000 1.018 12 N CA 1.028 53.608 53.050 -0.783 0.000 0.858 12 N CB -0.183 37.399 38.487 -1.508 0.000 0.989 12 N HN 0.176 nan 8.380 nan 0.000 0.426 13 I N 0.432 121.018 120.570 0.027 0.000 2.179 13 I HA -0.241 3.929 4.170 0.001 0.000 0.242 13 I C 2.158 178.451 176.117 0.292 0.000 1.088 13 I CA 0.736 62.206 61.300 0.283 0.000 1.357 13 I CB -0.171 37.922 38.000 0.156 0.000 1.051 13 I HN 0.065 nan 8.210 nan 0.000 0.409 14 L N 0.382 121.716 121.223 0.185 0.000 2.093 14 L HA -0.166 4.174 4.340 0.001 0.000 0.208 14 L C 2.464 179.536 176.870 0.337 0.000 1.085 14 L CA 2.044 57.041 54.840 0.260 0.000 0.755 14 L CB -0.876 41.279 42.059 0.161 0.000 0.904 14 L HN 0.151 nan 8.230 nan 0.000 0.435 15 T N -0.216 114.491 114.554 0.254 0.000 2.708 15 T HA -0.173 4.177 4.350 0.001 0.000 0.266 15 T C 1.901 176.846 174.700 0.408 0.000 1.037 15 T CA 1.433 63.722 62.100 0.316 0.000 1.146 15 T CB -0.500 68.520 68.868 0.255 0.000 0.865 15 T HN 0.521 nan 8.240 nan 0.000 0.435 16 A N 0.977 124.076 122.820 0.464 0.000 1.902 16 A HA -0.031 4.289 4.320 0.001 0.000 0.217 16 A C 2.017 179.863 177.584 0.437 0.000 1.181 16 A CA 1.367 53.685 52.037 0.468 0.000 0.623 16 A CB -0.979 18.410 19.000 0.648 0.000 0.818 16 A HN 0.480 nan 8.150 nan 0.000 0.443 17 F N 1.123 121.266 119.950 0.321 0.000 2.126 17 F HA -0.107 4.421 4.527 0.000 0.000 0.299 17 F C 2.496 178.396 175.800 0.167 0.000 1.096 17 F CA 1.142 59.298 58.000 0.261 0.000 1.255 17 F CB -0.526 38.643 39.000 0.282 0.000 0.997 17 F HN 0.248 nan 8.300 nan 0.000 0.479 18 A N 0.200 123.103 122.820 0.137 0.000 1.902 18 A HA -0.048 4.272 4.320 0.001 0.000 0.217 18 A C 2.508 179.958 177.584 -0.224 0.000 1.181 18 A CA 1.731 53.718 52.037 -0.084 0.000 0.623 18 A CB -1.785 17.280 19.000 0.108 0.000 0.818 18 A HN 0.506 nan 8.150 nan 0.000 0.443 19 G N -0.670 108.169 108.800 0.064 0.000 2.402 19 G HA2 -0.151 3.810 3.960 0.001 0.000 0.216 19 G HA3 -0.151 3.810 3.960 0.001 0.000 0.216 19 G C 1.382 176.269 174.900 -0.021 0.000 1.162 19 G CA 0.882 46.047 45.100 0.107 0.000 0.777 19 G HN 0.475 nan 8.290 nan 0.000 0.539 20 E N 1.112 121.324 120.200 0.019 0.000 2.150 20 E HA -0.063 4.287 4.350 0.001 0.000 0.193 20 E C 2.864 179.359 176.600 -0.175 0.000 0.985 20 E CA 0.902 57.312 56.400 0.017 0.000 0.814 20 E CB -0.302 29.500 29.700 0.170 0.000 0.752 20 E HN 0.344 nan 8.360 nan 0.000 0.466 21 S N 1.299 116.790 115.700 -0.348 0.000 2.368 21 S HA -0.155 4.315 4.470 0.001 0.000 0.224 21 S C 1.976 176.363 174.600 -0.355 0.000 1.029 21 S CA 0.987 58.929 58.200 -0.430 0.000 0.988 21 S CB -0.120 62.708 63.200 -0.621 0.000 0.838 21 S HN 0.315 nan 8.310 nan 0.000 0.462 22 Q N 0.638 120.223 119.800 -0.358 0.000 2.119 22 Q HA 0.035 4.375 4.340 0.001 0.000 0.201 22 Q C 2.496 178.265 176.000 -0.384 0.000 0.972 22 Q CA 1.185 56.778 55.803 -0.351 0.000 0.847 22 Q CB -0.332 28.179 28.738 -0.379 0.000 0.903 22 Q HN 0.586 nan 8.270 nan 0.000 0.433 23 A N 1.413 124.007 122.820 -0.376 0.000 1.933 23 A HA -0.227 4.093 4.320 0.001 0.000 0.218 23 A C 2.034 179.173 177.584 -0.741 0.000 1.175 23 A CA 1.470 53.139 52.037 -0.613 0.000 0.628 23 A CB -0.520 18.209 19.000 -0.453 0.000 0.814 23 A HN 0.236 nan 8.150 nan 0.000 0.444 24 R N -0.052 120.189 120.500 -0.431 0.000 2.083 24 R HA -0.184 4.156 4.340 0.001 0.000 0.237 24 R C 2.003 178.055 176.300 -0.414 0.000 1.137 24 R CA 2.016 57.932 56.100 -0.307 0.000 0.951 24 R CB -0.488 29.684 30.300 -0.213 0.000 0.851 24 R HN 0.735 nan 8.270 nan 0.000 0.434 25 N N -0.397 117.991 118.700 -0.520 0.000 2.058 25 N HA -0.150 4.590 4.740 0.001 0.000 0.191 25 N C 1.940 176.653 175.510 -1.328 0.000 1.037 25 N CA 1.282 53.832 53.050 -0.834 0.000 0.848 25 N CB -0.024 38.106 38.487 -0.594 0.000 1.021 25 N HN 0.213 nan 8.380 nan 0.000 0.422 26 R N 0.076 120.007 120.500 -0.947 0.000 2.096 26 R HA -0.171 4.169 4.340 0.001 0.000 0.240 26 R C 1.865 177.523 176.300 -1.070 0.000 1.139 26 R CA 1.387 56.873 56.100 -1.023 0.000 0.952 26 R CB -0.525 29.322 30.300 -0.755 0.000 0.854 26 R HN 0.369 nan 8.270 nan 0.000 0.436 27 Y N 0.816 120.745 120.300 -0.619 0.000 2.224 27 Y HA -0.153 4.397 4.550 0.001 0.000 0.289 27 Y C 1.887 177.608 175.900 -0.298 0.000 1.146 27 Y CA 0.713 58.651 58.100 -0.271 0.000 1.182 27 Y CB -0.946 37.573 38.460 0.099 0.000 0.983 27 Y HN 0.186 nan 8.280 nan 0.000 0.524 28 N N -1.223 117.340 118.700 -0.230 0.000 2.188 28 N HA -0.192 4.549 4.740 0.001 0.000 0.184 28 N C 1.406 176.851 175.510 -0.110 0.000 1.018 28 N CA 0.998 53.954 53.050 -0.156 0.000 0.858 28 N CB -0.255 38.111 38.487 -0.201 0.000 0.989 28 N HN 0.172 nan 8.380 nan 0.000 0.426 29 Y N -0.064 120.087 120.300 -0.248 0.000 2.200 29 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 29 Y C 1.767 177.573 175.900 -0.157 0.000 1.137 29 Y CA 0.418 58.383 58.100 -0.224 0.000 1.163 29 Y CB -0.893 37.384 38.460 -0.306 0.000 0.988 29 Y HN 0.054 nan 8.280 nan 0.000 0.518 30 F N -0.140 119.663 119.950 -0.244 0.000 2.216 30 F HA -0.011 4.517 4.527 0.001 0.000 0.300 30 F C 2.511 177.952 175.800 -0.599 0.000 1.085 30 F CA 0.663 58.282 58.000 -0.636 0.000 1.326 30 F CB -1.478 36.665 39.000 -1.428 0.000 1.027 30 F HN 0.048 nan 8.300 nan 0.000 0.497 31 G N -0.073 108.613 108.800 -0.191 0.000 2.421 31 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 31 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 31 G C 2.096 177.056 174.900 0.101 0.000 1.171 31 G CA 0.851 46.008 45.100 0.095 0.000 0.775 31 G HN 0.496 nan 8.290 nan 0.000 0.543 32 G N 0.048 108.894 108.800 0.076 0.000 2.422 32 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 32 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 32 G C 1.794 176.740 174.900 0.077 0.000 1.146 32 G CA 1.369 46.517 45.100 0.079 0.000 0.769 32 G HN 0.502 nan 8.290 nan 0.000 0.547 33 Q N 0.803 120.651 119.800 0.081 0.000 2.119 33 Q HA 0.181 4.521 4.340 0.001 0.000 0.201 33 Q C 2.622 178.692 176.000 0.116 0.000 0.972 33 Q CA 1.761 57.615 55.803 0.085 0.000 0.847 33 Q CB -0.613 28.180 28.738 0.092 0.000 0.903 33 Q HN 0.347 nan 8.270 nan 0.000 0.433 34 A N 0.418 123.332 122.820 0.156 0.000 1.933 34 A HA -0.216 4.104 4.320 0.001 0.000 0.218 34 A C 2.057 179.759 177.584 0.198 0.000 1.175 34 A CA 1.854 54.054 52.037 0.272 0.000 0.628 34 A CB -0.596 18.614 19.000 0.350 0.000 0.814 34 A HN 0.400 nan 8.150 nan 0.000 0.444 35 K N 0.123 120.598 120.400 0.125 0.000 2.026 35 K HA -0.144 4.177 4.320 0.001 0.000 0.208 35 K C 1.938 178.551 176.600 0.020 0.000 1.048 35 K CA 1.880 58.205 56.287 0.063 0.000 0.929 35 K CB -0.184 32.352 32.500 0.060 0.000 0.713 35 K HN 0.449 nan 8.250 nan 0.000 0.439 36 K N 0.219 120.638 120.400 0.031 0.000 2.147 36 K HA -0.113 4.207 4.320 0.001 0.000 0.205 36 K C 1.184 177.765 176.600 -0.032 0.000 1.049 36 K CA 1.454 57.744 56.287 0.004 0.000 0.936 36 K CB -0.005 32.506 32.500 0.019 0.000 0.722 36 K HN 0.231 nan 8.250 nan 0.000 0.446 37 D N -0.357 120.030 120.400 -0.021 0.000 2.363 37 D HA 0.015 4.656 4.640 0.001 0.000 0.226 37 D C 0.786 176.811 176.300 -0.459 0.000 1.020 37 D CA 0.729 54.655 54.000 -0.124 0.000 0.892 37 D CB 0.436 41.289 40.800 0.088 0.000 0.900 37 D HN 0.397 nan 8.370 nan 0.000 0.531 38 G N 0.858 109.474 108.800 -0.307 0.000 2.171 38 G HA2 -0.269 3.691 3.960 0.001 0.000 0.238 38 G HA3 -0.269 3.691 3.960 0.001 0.000 0.238 38 G C -0.177 174.535 174.900 -0.313 0.000 1.039 38 G CA -0.488 44.410 45.100 -0.337 0.000 0.759 38 G HN 0.217 nan 8.290 nan 0.000 0.501 39 F N 0.176 120.209 119.950 0.138 0.000 2.453 39 F HA 0.471 4.998 4.527 0.000 0.000 0.358 39 F C 1.396 177.228 175.800 0.054 0.000 1.129 39 F CA -0.985 57.104 58.000 0.148 0.000 1.200 39 F CB 1.129 40.170 39.000 0.070 0.000 1.431 39 F HN -0.055 nan 8.300 nan 0.000 0.503 40 V N 1.040 121.055 119.914 0.169 0.000 2.295 40 V HA -0.287 3.833 4.120 0.001 0.000 0.246 40 V C 2.469 178.604 176.094 0.068 0.000 1.049 40 V CA 2.135 64.461 62.300 0.044 0.000 1.024 40 V CB -0.381 31.368 31.823 -0.123 0.000 0.648 40 V HN 0.744 nan 8.190 nan 0.000 0.447 41 Q N -0.240 119.612 119.800 0.086 0.000 2.061 41 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 41 Q C 2.252 178.142 176.000 -0.183 0.000 0.984 41 Q CA 2.141 57.946 55.803 0.004 0.000 0.846 41 Q CB -0.189 28.580 28.738 0.052 0.000 0.902 41 Q HN 0.641 nan 8.270 nan 0.000 0.421 42 I N 0.198 120.589 120.570 -0.299 0.000 2.286 42 I HA -0.249 3.922 4.170 0.001 0.000 0.248 42 I C 2.620 178.682 176.117 -0.091 0.000 1.115 42 I CA 1.034 62.038 61.300 -0.494 0.000 1.392 42 I CB -0.322 37.406 38.000 -0.453 0.000 1.065 42 I HN 0.239 nan 8.210 nan 0.000 0.418 43 S N 0.678 116.433 115.700 0.092 0.000 2.368 43 S HA -0.214 4.256 4.470 0.001 0.000 0.225 43 S C 1.693 176.387 174.600 0.155 0.000 1.030 43 S CA 1.775 60.096 58.200 0.202 0.000 0.999 43 S CB -0.231 63.059 63.200 0.150 0.000 0.844 43 S HN 0.375 nan 8.310 nan 0.000 0.459 44 D N 1.064 121.507 120.400 0.073 0.000 2.219 44 D HA -0.002 4.639 4.640 0.001 0.000 0.205 44 D C 1.925 178.251 176.300 0.042 0.000 0.970 44 D CA 0.570 54.609 54.000 0.065 0.000 0.851 44 D CB -0.222 40.612 40.800 0.055 0.000 0.943 44 D HN 0.369 nan 8.370 nan 0.000 0.488 45 I N 0.222 120.770 120.570 -0.037 0.000 2.252 45 I HA -0.206 3.965 4.170 0.001 0.000 0.245 45 I C 2.119 178.202 176.117 -0.057 0.000 1.102 45 I CA 0.791 62.029 61.300 -0.104 0.000 1.385 45 I CB -0.837 36.994 38.000 -0.281 0.000 1.064 45 I HN -0.077 nan 8.210 nan 0.000 0.414 46 F N 1.453 121.418 119.950 0.025 0.000 2.102 46 F HA -0.167 4.360 4.527 0.000 0.000 0.298 46 F C 2.649 178.486 175.800 0.061 0.000 1.105 46 F CA 1.481 59.525 58.000 0.073 0.000 1.239 46 F CB -0.928 38.130 39.000 0.097 0.000 0.991 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 A N -0.573 122.395 122.820 0.247 0.000 1.902 47 A HA -0.244 4.076 4.320 0.001 0.000 0.217 47 A C 2.235 179.881 177.584 0.104 0.000 1.181 47 A CA 1.872 53.998 52.037 0.149 0.000 0.623 47 A CB -0.901 18.166 19.000 0.111 0.000 0.818 47 A HN 0.444 nan 8.150 nan 0.000 0.443 48 E N -0.707 119.538 120.200 0.075 0.000 2.077 48 E HA -0.159 4.191 4.350 0.001 0.000 0.193 48 E C 1.941 178.558 176.600 0.029 0.000 0.989 48 E CA 1.635 58.065 56.400 0.049 0.000 0.800 48 E CB -0.147 29.578 29.700 0.041 0.000 0.746 48 E HN 0.572 nan 8.360 nan 0.000 0.452 49 T N 0.753 115.296 114.554 -0.018 0.000 2.788 49 T HA -0.130 4.221 4.350 0.001 0.000 0.268 49 T C 1.875 176.630 174.700 0.091 0.000 1.044 49 T CA 1.245 63.263 62.100 -0.136 0.000 1.139 49 T CB -0.281 68.392 68.868 -0.324 0.000 0.867 49 T HN 0.319 nan 8.240 nan 0.000 0.454 50 A N 2.134 125.078 122.820 0.207 0.000 1.902 50 A HA -0.170 4.150 4.320 0.001 0.000 0.217 50 A C 2.118 179.737 177.584 0.057 0.000 1.181 50 A CA 1.769 53.915 52.037 0.180 0.000 0.623 50 A CB -0.670 18.404 19.000 0.122 0.000 0.818 50 A HN 0.342 nan 8.150 nan 0.000 0.443 51 D N -0.364 120.062 120.400 0.044 0.000 2.144 51 D HA -0.140 4.500 4.640 0.001 0.000 0.199 51 D C 2.178 178.477 176.300 -0.002 0.000 0.984 51 D CA 1.394 55.405 54.000 0.018 0.000 0.834 51 D CB -0.390 40.427 40.800 0.028 0.000 0.955 51 D HN 0.648 nan 8.370 nan 0.000 0.465 52 Q N 0.153 119.950 119.800 -0.006 0.000 2.172 52 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 52 Q C 1.798 177.620 176.000 -0.297 0.000 0.964 52 Q CA 0.655 56.408 55.803 -0.082 0.000 0.855 52 Q CB 0.116 28.885 28.738 0.052 0.000 0.918 52 Q HN 0.251 nan 8.270 nan 0.000 0.444 53 E N 0.842 120.965 120.200 -0.129 0.000 2.150 53 E HA -0.169 4.181 4.350 0.001 0.000 0.193 53 E C 1.806 178.394 176.600 -0.021 0.000 0.985 53 E CA 0.713 57.071 56.400 -0.070 0.000 0.814 53 E CB -0.192 29.540 29.700 0.052 0.000 0.752 53 E HN 0.302 nan 8.360 nan 0.000 0.466 54 R N 1.045 121.528 120.500 -0.029 0.000 2.096 54 R HA -0.143 4.198 4.340 0.001 0.000 0.235 54 R C 1.715 178.044 176.300 0.049 0.000 1.127 54 R CA 1.219 57.316 56.100 -0.004 0.000 0.968 54 R CB 0.152 30.443 30.300 -0.015 0.000 0.861 54 R HN -0.004 nan 8.270 nan 0.000 0.440 55 E N -0.134 120.084 120.200 0.029 0.000 2.152 55 E HA -0.143 4.207 4.350 0.001 0.000 0.192 55 E C 1.887 178.609 176.600 0.203 0.000 0.983 55 E CA 1.145 57.596 56.400 0.085 0.000 0.818 55 E CB -0.325 29.411 29.700 0.060 0.000 0.758 55 E HN 0.667 nan 8.360 nan 0.000 0.467 56 H N 0.490 119.653 119.070 0.154 0.000 2.353 56 H HA -0.018 4.538 4.556 0.000 0.000 0.300 56 H C 2.086 177.562 175.328 0.247 0.000 1.090 56 H CA 0.862 57.021 56.048 0.185 0.000 1.327 56 H CB 0.147 30.045 29.762 0.227 0.000 1.383 56 H HN 0.174 nan 8.280 nan 0.000 0.508 57 A N 1.352 124.402 122.820 0.383 0.000 1.933 57 A HA -0.206 4.114 4.320 0.001 0.000 0.218 57 A C 2.194 180.078 177.584 0.499 0.000 1.175 57 A CA 1.655 53.970 52.037 0.462 0.000 0.628 57 A CB -0.410 18.718 19.000 0.215 0.000 0.814 57 A HN 0.315 nan 8.150 nan 0.000 0.444 58 K N -0.745 119.836 120.400 0.301 0.000 2.026 58 K HA -0.218 4.102 4.320 0.001 0.000 0.208 58 K C 2.320 179.009 176.600 0.149 0.000 1.048 58 K CA 1.640 58.056 56.287 0.215 0.000 0.929 58 K CB -0.150 32.422 32.500 0.120 0.000 0.713 58 K HN 0.281 nan 8.250 nan 0.000 0.439 59 R N 1.076 121.642 120.500 0.109 0.000 2.083 59 R HA -0.071 4.269 4.340 0.001 0.000 0.237 59 R C 2.133 178.365 176.300 -0.114 0.000 1.137 59 R CA 1.514 57.584 56.100 -0.050 0.000 0.951 59 R CB -0.633 29.674 30.300 0.012 0.000 0.851 59 R HN 0.256 nan 8.270 nan 0.000 0.434 60 L N -0.825 120.503 121.223 0.175 0.000 2.017 60 L HA -0.125 4.216 4.340 0.001 0.000 0.208 60 L C 2.246 179.222 176.870 0.177 0.000 1.073 60 L CA 1.342 56.367 54.840 0.308 0.000 0.745 60 L CB -0.590 41.756 42.059 0.478 0.000 0.894 60 L HN 0.162 nan 8.230 nan 0.000 0.432 61 F N 1.205 121.113 119.950 -0.069 0.000 2.161 61 F HA -0.242 4.285 4.527 0.000 0.000 0.300 61 F C 2.374 178.040 175.800 -0.223 0.000 1.089 61 F CA 1.615 59.413 58.000 -0.337 0.000 1.282 61 F CB -0.194 38.537 39.000 -0.447 0.000 1.010 61 F HN -0.088 nan 8.300 nan 0.000 0.485 62 K N -1.054 119.254 120.400 -0.153 0.000 2.362 62 K HA -0.134 4.187 4.320 0.001 0.000 0.200 62 K C 1.725 178.143 176.600 -0.302 0.000 1.046 62 K CA 0.852 56.980 56.287 -0.266 0.000 0.952 62 K CB -0.325 32.018 32.500 -0.263 0.000 0.753 62 K HN 0.244 nan 8.250 nan 0.000 0.466 63 F N 1.297 121.150 119.950 -0.162 0.000 2.367 63 F HA 0.049 4.577 4.527 0.001 0.000 0.298 63 F C 1.041 176.713 175.800 -0.213 0.000 1.094 63 F CA 0.194 58.092 58.000 -0.169 0.000 1.409 63 F CB -0.303 38.594 39.000 -0.171 0.000 1.064 63 F HN -0.148 nan 8.300 nan 0.000 0.528 64 L N 1.343 122.498 121.223 -0.114 0.000 2.483 64 L HA 0.003 4.343 4.340 0.001 0.000 0.275 64 L C 1.094 177.836 176.870 -0.212 0.000 1.220 64 L CA 0.248 54.961 54.840 -0.211 0.000 0.833 64 L CB 0.257 42.092 42.059 -0.375 0.000 1.102 64 L HN 0.260 nan 8.230 nan 0.000 0.490 65 E N 1.093 121.197 120.200 -0.159 0.000 2.685 65 E HA 0.401 4.751 4.350 0.001 0.000 0.208 65 E C 0.358 176.890 176.600 -0.113 0.000 0.996 65 E CA -0.060 56.267 56.400 -0.122 0.000 1.054 65 E CB 0.625 30.280 29.700 -0.075 0.000 1.075 65 E HN 0.813 nan 8.360 nan 0.000 0.460 66 G N -0.077 108.634 108.800 -0.148 0.000 2.699 66 G HA2 0.269 4.230 3.960 0.001 0.000 0.686 66 G HA3 0.269 4.230 3.960 0.001 0.000 0.686 66 G C 0.246 175.105 174.900 -0.068 0.000 1.301 66 G CA -0.360 44.677 45.100 -0.105 0.000 0.816 66 G HN 1.073 nan 8.290 nan 0.000 0.595 67 G N -0.126 108.649 108.800 -0.042 0.000 2.699 67 G HA2 0.373 4.334 3.960 0.001 0.000 0.686 67 G HA3 0.373 4.334 3.960 0.001 0.000 0.686 67 G C -0.683 174.212 174.900 -0.007 0.000 1.301 67 G CA 0.445 45.533 45.100 -0.020 0.000 0.816 67 G HN 1.400 nan 8.290 nan 0.000 0.595 68 D N -0.533 119.873 120.400 0.009 0.000 2.225 68 D HA 0.614 5.255 4.640 0.001 0.000 0.248 68 D C 0.048 176.362 176.300 0.023 0.000 1.096 68 D CA -0.016 53.999 54.000 0.025 0.000 0.863 68 D CB 1.740 42.558 40.800 0.031 0.000 1.156 68 D HN 0.523 nan 8.370 nan 0.000 0.450 69 L N 1.840 123.084 121.223 0.035 0.000 2.409 69 L HA 0.345 4.686 4.340 0.001 0.000 0.272 69 L C -0.542 176.359 176.870 0.052 0.000 0.980 69 L CA -0.641 54.219 54.840 0.033 0.000 0.826 69 L CB 1.841 43.913 42.059 0.023 0.000 1.268 69 L HN 0.331 nan 8.230 nan 0.000 0.407 70 E N 4.852 125.079 120.200 0.044 0.000 2.331 70 E HA 0.534 4.884 4.350 0.001 0.000 0.272 70 E C -1.033 175.603 176.600 0.060 0.000 1.036 70 E CA -0.425 56.007 56.400 0.054 0.000 0.864 70 E CB 0.929 30.654 29.700 0.041 0.000 1.035 70 E HN 0.622 nan 8.360 nan 0.000 0.408 71 I N 0.063 120.682 120.570 0.081 0.000 2.769 71 I HA 0.537 4.708 4.170 0.001 0.000 0.298 71 I C -1.321 174.847 176.117 0.084 0.000 1.128 71 I CA -1.183 60.170 61.300 0.088 0.000 1.031 71 I CB 2.158 40.239 38.000 0.134 0.000 1.235 71 I HN 0.148 nan 8.210 nan 0.000 0.423 72 V N 3.962 123.909 119.914 0.055 0.000 2.407 72 V HA 0.937 5.057 4.120 0.001 0.000 0.291 72 V C 0.102 176.183 176.094 -0.022 0.000 1.018 72 V CA -0.102 62.213 62.300 0.025 0.000 0.842 72 V CB 0.950 32.780 31.823 0.011 0.000 0.996 72 V HN 1.085 nan 8.190 nan 0.000 0.426 73 A N 3.938 126.698 122.820 -0.100 0.000 2.608 73 A HA 0.965 5.285 4.320 0.001 0.000 0.292 73 A C -0.768 176.480 177.584 -0.560 0.000 1.066 73 A CA -0.161 51.680 52.037 -0.327 0.000 0.676 73 A CB 1.597 20.347 19.000 -0.416 0.000 1.277 73 A HN 1.433 nan 8.150 nan 0.000 0.413 74 A N 0.365 122.811 122.820 -0.623 0.000 2.312 74 A HA 0.895 5.215 4.320 0.001 0.000 0.326 74 A C -1.065 176.077 177.584 -0.736 0.000 1.172 74 A CA -0.201 51.539 52.037 -0.495 0.000 0.821 74 A CB 0.127 18.969 19.000 -0.262 0.000 1.166 74 A HN 0.978 nan 8.150 nan 0.000 0.493 75 F N 0.262 120.201 119.950 -0.017 0.000 2.613 75 F HA 0.550 5.078 4.527 0.001 0.000 0.314 75 F C -2.273 173.517 175.800 -0.018 0.000 1.075 75 F CA -2.171 55.818 58.000 -0.019 0.000 0.945 75 F CB 1.178 40.170 39.000 -0.013 0.000 1.310 75 F HN 0.314 nan 8.300 nan 0.000 0.467 76 P HA 0.332 nan 4.420 nan 0.000 0.270 76 P C -0.904 176.457 177.300 0.102 0.000 1.242 76 P CA -0.176 62.993 63.100 0.114 0.000 0.768 76 P CB 0.510 32.276 31.700 0.109 0.000 0.820 77 A N 3.739 126.606 122.820 0.079 0.000 3.004 77 A HA 0.582 4.902 4.320 0.001 0.000 0.286 77 A C 0.928 178.544 177.584 0.054 0.000 1.632 77 A CA 0.402 52.477 52.037 0.062 0.000 1.339 77 A CB -1.188 17.842 19.000 0.050 0.000 1.136 77 A HN 0.814 nan 8.150 nan 0.000 0.577 78 G N 0.211 109.049 108.800 0.063 0.000 2.631 78 G HA2 0.138 4.098 3.960 0.001 0.000 0.504 78 G HA3 0.138 4.098 3.960 0.001 0.000 0.504 78 G C -0.433 174.537 174.900 0.117 0.000 1.306 78 G CA -0.278 44.867 45.100 0.075 0.000 0.897 78 G HN 1.882 nan 8.290 nan 0.000 0.520 79 I N -3.091 117.572 120.570 0.155 0.000 3.279 79 I HA 0.844 5.014 4.170 0.001 0.000 0.315 79 I C -0.408 175.852 176.117 0.240 0.000 1.187 79 I CA -1.787 59.595 61.300 0.136 0.000 0.953 79 I CB 2.221 40.267 38.000 0.077 0.000 1.279 79 I HN 0.586 nan 8.210 nan 0.000 0.465 80 I N 2.453 123.137 120.570 0.189 0.000 2.321 80 I HA 0.700 4.870 4.170 0.001 0.000 0.291 80 I C 0.322 176.498 176.117 0.098 0.000 0.998 80 I CA -0.151 61.297 61.300 0.246 0.000 1.227 80 I CB 1.403 39.509 38.000 0.177 0.000 1.368 80 I HN 0.864 nan 8.210 nan 0.000 0.466 81 A N 5.972 128.809 122.820 0.028 0.000 3.042 81 A HA 0.519 4.840 4.320 0.001 0.000 0.229 81 A C -0.831 176.747 177.584 -0.010 0.000 1.185 81 A CA -0.625 51.411 52.037 -0.002 0.000 0.844 81 A CB 0.512 19.497 19.000 -0.025 0.000 1.403 81 A HN 0.690 nan 8.150 nan 0.000 0.555 82 D N -0.582 119.823 120.400 0.008 0.000 2.368 82 D HA 0.098 4.739 4.640 0.001 0.000 0.240 82 D C 0.521 176.837 176.300 0.026 0.000 1.169 82 D CA 0.588 54.619 54.000 0.052 0.000 0.906 82 D CB 0.502 41.356 40.800 0.089 0.000 1.187 82 D HN 0.297 nan 8.370 nan 0.000 0.435 83 T N 0.137 114.757 114.554 0.111 0.000 2.720 83 T HA -0.259 4.092 4.350 0.001 0.000 0.268 83 T C 1.601 176.314 174.700 0.021 0.000 1.037 83 T CA 1.943 64.100 62.100 0.095 0.000 1.144 83 T CB -0.628 68.400 68.868 0.267 0.000 0.864 83 T HN 0.633 nan 8.240 nan 0.000 0.444 84 H N 1.465 120.522 119.070 -0.021 0.000 2.319 84 H HA 0.029 4.586 4.556 0.001 0.000 0.299 84 H C 2.223 177.506 175.328 -0.075 0.000 1.092 84 H CA 1.765 57.780 56.048 -0.055 0.000 1.302 84 H CB -0.560 29.187 29.762 -0.026 0.000 1.373 84 H HN 0.303 nan 8.280 nan 0.000 0.497 85 A N 0.533 123.284 122.820 -0.114 0.000 1.902 85 A HA -0.205 4.116 4.320 0.001 0.000 0.217 85 A C 2.218 179.615 177.584 -0.311 0.000 1.181 85 A CA 1.682 53.606 52.037 -0.189 0.000 0.623 85 A CB -0.413 18.542 19.000 -0.075 0.000 0.818 85 A HN 0.585 nan 8.150 nan 0.000 0.443 86 N N 0.143 118.599 118.700 -0.406 0.000 2.188 86 N HA -0.070 4.670 4.740 0.001 0.000 0.184 86 N C 1.617 176.802 175.510 -0.542 0.000 1.018 86 N CA 1.178 53.736 53.050 -0.819 0.000 0.858 86 N CB -0.473 37.272 38.487 -1.237 0.000 0.989 86 N HN 0.510 nan 8.380 nan 0.000 0.426 87 L N 0.642 121.696 121.223 -0.281 0.000 2.056 87 L HA -0.033 4.308 4.340 0.001 0.000 0.207 87 L C 2.168 178.881 176.870 -0.261 0.000 1.078 87 L CA 0.746 55.440 54.840 -0.243 0.000 0.749 87 L CB -0.284 41.684 42.059 -0.151 0.000 0.901 87 L HN 0.083 nan 8.230 nan 0.000 0.433 88 I N -0.206 120.186 120.570 -0.298 0.000 2.179 88 I HA -0.291 3.879 4.170 0.001 0.000 0.242 88 I C 2.779 178.820 176.117 -0.127 0.000 1.088 88 I CA 1.227 62.396 61.300 -0.218 0.000 1.357 88 I CB -0.451 37.386 38.000 -0.271 0.000 1.051 88 I HN 0.208 nan 8.210 nan 0.000 0.409 89 A N 0.034 122.763 122.820 -0.151 0.000 1.933 89 A HA -0.178 4.143 4.320 0.001 0.000 0.218 89 A C 2.480 180.087 177.584 0.038 0.000 1.175 89 A CA 2.086 54.091 52.037 -0.053 0.000 0.628 89 A CB -0.649 18.311 19.000 -0.066 0.000 0.814 89 A HN 0.382 nan 8.150 nan 0.000 0.444 90 S N -0.101 115.577 115.700 -0.037 0.000 2.368 90 S HA -0.021 4.449 4.470 0.001 0.000 0.224 90 S C 2.305 177.002 174.600 0.161 0.000 1.029 90 S CA 1.126 59.349 58.200 0.037 0.000 0.988 90 S CB -0.442 62.382 63.200 -0.627 0.000 0.838 90 S HN 0.791 nan 8.310 nan 0.000 0.462 91 A N 1.599 124.489 122.820 0.116 0.000 1.933 91 A HA 0.112 4.432 4.320 0.001 0.000 0.218 91 A C 2.348 180.091 177.584 0.266 0.000 1.175 91 A CA 1.667 53.879 52.037 0.292 0.000 0.628 91 A CB -1.046 18.070 19.000 0.194 0.000 0.814 91 A HN 0.509 nan 8.150 nan 0.000 0.444 92 A N -0.449 122.467 122.820 0.159 0.000 1.902 92 A HA 0.113 4.434 4.320 0.001 0.000 0.217 92 A C 2.394 180.111 177.584 0.222 0.000 1.181 92 A CA 1.943 54.065 52.037 0.142 0.000 0.623 92 A CB -1.338 17.698 19.000 0.061 0.000 0.818 92 A HN 0.704 nan 8.150 nan 0.000 0.443 93 G N -0.493 108.455 108.800 0.246 0.000 2.421 93 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 93 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 93 G C 1.395 176.504 174.900 0.347 0.000 1.171 93 G CA 0.911 46.180 45.100 0.281 0.000 0.775 93 G HN 0.495 nan 8.290 nan 0.000 0.543 94 E N 0.289 120.751 120.200 0.437 0.000 2.077 94 E HA -0.158 4.192 4.350 0.001 0.000 0.193 94 E C 2.058 178.894 176.600 0.393 0.000 0.989 94 E CA 1.253 57.953 56.400 0.500 0.000 0.800 94 E CB -0.435 29.622 29.700 0.596 0.000 0.746 94 E HN 0.642 nan 8.360 nan 0.000 0.452 95 H N 0.095 119.275 119.070 0.183 0.000 2.319 95 H HA -0.174 4.382 4.556 0.000 0.000 0.299 95 H C 2.241 177.380 175.328 -0.315 0.000 1.092 95 H CA 2.370 58.291 56.048 -0.211 0.000 1.302 95 H CB -0.182 29.536 29.762 -0.073 0.000 1.373 95 H HN 0.226 nan 8.280 nan 0.000 0.497 96 H N 0.201 119.237 119.070 -0.056 0.000 2.353 96 H HA -0.083 4.473 4.556 0.000 0.000 0.300 96 H C 2.095 177.310 175.328 -0.189 0.000 1.090 96 H CA 2.129 58.106 56.048 -0.119 0.000 1.327 96 H CB -0.010 29.730 29.762 -0.037 0.000 1.383 96 H HN 0.562 nan 8.280 nan 0.000 0.508 97 E N -0.807 119.305 120.200 -0.147 0.000 2.077 97 E HA -0.214 4.136 4.350 0.001 0.000 0.193 97 E C 1.861 178.448 176.600 -0.022 0.000 0.989 97 E CA 1.456 57.764 56.400 -0.153 0.000 0.800 97 E CB -0.232 29.567 29.700 0.164 0.000 0.746 97 E HN 0.812 nan 8.360 nan 0.000 0.452 98 Y N -0.329 119.970 120.300 -0.002 0.000 2.490 98 Y HA 0.107 4.657 4.550 0.000 0.000 0.285 98 Y C 2.177 178.006 175.900 -0.119 0.000 1.117 98 Y CA 1.122 59.223 58.100 0.001 0.000 1.262 98 Y CB -0.575 37.898 38.460 0.020 0.000 1.043 98 Y HN -0.045 nan 8.280 nan 0.000 0.553 99 T N -3.344 110.853 114.554 -0.596 0.000 3.039 99 T HA 0.116 4.466 4.350 0.001 0.000 0.250 99 T C 1.311 175.816 174.700 -0.324 0.000 1.052 99 T CA 0.786 62.593 62.100 -0.488 0.000 1.125 99 T CB 0.025 68.425 68.868 -0.780 0.000 0.908 99 T HN 0.289 nan 8.240 nan 0.000 0.473 100 E N 0.424 120.365 120.200 -0.432 0.000 2.290 100 E HA 0.298 4.648 4.350 0.001 0.000 0.195 100 E C 2.113 178.393 176.600 -0.533 0.000 0.938 100 E CA 0.226 56.370 56.400 -0.427 0.000 1.018 100 E CB -0.499 28.929 29.700 -0.453 0.000 1.042 100 E HN 0.367 nan 8.360 nan 0.000 0.483 101 M N 0.330 119.432 119.600 -0.830 0.000 2.084 101 M HA -0.208 4.272 4.480 0.001 0.000 0.259 101 M C 2.284 177.952 176.300 -1.053 0.000 1.072 101 M CA 1.778 56.446 55.300 -1.054 0.000 1.107 101 M CB -0.279 31.632 32.600 -1.149 0.000 1.299 101 M HN 0.048 nan 8.290 nan 0.000 0.413 102 Y N -0.375 119.587 120.300 -0.564 0.000 2.165 102 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 102 Y C -0.591 175.175 175.900 -0.224 0.000 1.155 102 Y CA 1.509 59.395 58.100 -0.357 0.000 1.164 102 Y CB -2.288 36.116 38.460 -0.093 0.000 0.978 102 Y HN 0.327 nan 8.280 nan 0.000 0.513 103 P HA -0.116 nan 4.420 nan 0.000 0.216 103 P C 1.776 179.064 177.300 -0.021 0.000 1.153 103 P CA 2.267 65.367 63.100 0.000 0.000 0.848 103 P CB 0.064 31.749 31.700 -0.024 0.000 0.787 104 S N -1.245 114.390 115.700 -0.109 0.000 2.356 104 S HA -0.124 4.346 4.470 0.001 0.000 0.223 104 S C 1.625 176.285 174.600 0.100 0.000 1.032 104 S CA 1.118 59.297 58.200 -0.035 0.000 1.005 104 S CB -1.080 62.064 63.200 -0.094 0.000 0.867 104 S HN 0.022 nan 8.310 nan 0.000 0.449 105 F N 1.976 121.772 119.950 -0.256 0.000 2.134 105 F HA -0.001 4.527 4.527 0.001 0.000 0.299 105 F C 2.647 178.336 175.800 -0.185 0.000 1.097 105 F CA 0.169 57.919 58.000 -0.417 0.000 1.264 105 F CB -1.512 36.830 39.000 -1.096 0.000 1.001 105 F HN 0.190 nan 8.300 nan 0.000 0.479 106 A N -0.065 122.848 122.820 0.155 0.000 1.902 106 A HA -0.210 4.111 4.320 0.001 0.000 0.217 106 A C 2.427 180.133 177.584 0.202 0.000 1.181 106 A CA 1.686 53.910 52.037 0.312 0.000 0.623 106 A CB -0.803 18.354 19.000 0.261 0.000 0.818 106 A HN 0.300 nan 8.150 nan 0.000 0.443 107 R N -0.269 120.309 120.500 0.130 0.000 2.081 107 R HA -0.075 4.266 4.340 0.001 0.000 0.235 107 R C 1.920 178.279 176.300 0.098 0.000 1.131 107 R CA 1.788 57.944 56.100 0.094 0.000 0.960 107 R CB -0.395 29.942 30.300 0.062 0.000 0.856 107 R HN 0.552 nan 8.270 nan 0.000 0.436 108 I N 0.623 121.259 120.570 0.110 0.000 2.315 108 I HA -0.220 3.950 4.170 0.001 0.000 0.248 108 I C 2.539 178.741 176.117 0.141 0.000 1.117 108 I CA 1.133 62.494 61.300 0.101 0.000 1.404 108 I CB -0.389 37.660 38.000 0.081 0.000 1.071 108 I HN 0.312 nan 8.210 nan 0.000 0.419 109 A N 0.985 123.928 122.820 0.205 0.000 1.902 109 A HA -0.208 4.112 4.320 0.001 0.000 0.217 109 A C 2.410 180.108 177.584 0.189 0.000 1.181 109 A CA 1.490 53.693 52.037 0.277 0.000 0.623 109 A CB -0.558 18.646 19.000 0.340 0.000 0.818 109 A HN 0.310 nan 8.150 nan 0.000 0.443 110 R N -0.421 120.158 120.500 0.131 0.000 2.096 110 R HA -0.124 4.216 4.340 0.001 0.000 0.235 110 R C 2.108 178.424 176.300 0.026 0.000 1.127 110 R CA 1.500 57.640 56.100 0.066 0.000 0.968 110 R CB -0.323 30.014 30.300 0.062 0.000 0.861 110 R HN 0.696 nan 8.270 nan 0.000 0.440 111 E N 0.702 120.926 120.200 0.040 0.000 2.051 111 E HA -0.191 4.160 4.350 0.001 0.000 0.192 111 E C 1.452 178.040 176.600 -0.021 0.000 0.991 111 E CA 1.139 57.547 56.400 0.015 0.000 0.799 111 E CB 0.029 29.747 29.700 0.031 0.000 0.748 111 E HN 0.435 nan 8.360 nan 0.000 0.449 112 E N -0.537 119.656 120.200 -0.011 0.000 2.502 112 E HA 0.044 4.394 4.350 0.001 0.000 0.194 112 E C 0.629 176.992 176.600 -0.395 0.000 1.062 112 E CA 0.281 56.617 56.400 -0.108 0.000 0.867 112 E CB 0.479 30.223 29.700 0.073 0.000 0.888 112 E HN 0.368 nan 8.360 nan 0.000 0.510 113 G N 1.381 110.009 108.800 -0.287 0.000 2.142 113 G HA2 -0.267 3.693 3.960 0.001 0.000 0.225 113 G HA3 -0.267 3.693 3.960 0.001 0.000 0.225 113 G C -0.424 174.213 174.900 -0.438 0.000 1.015 113 G CA -0.294 44.600 45.100 -0.343 0.000 0.716 113 G HN 0.247 nan 8.290 nan 0.000 0.508 114 Y N 0.784 121.063 120.300 -0.035 0.000 2.902 114 Y HA 0.400 4.950 4.550 0.001 0.000 0.353 114 Y C 1.507 177.363 175.900 -0.073 0.000 1.116 114 Y CA -1.056 57.000 58.100 -0.074 0.000 1.222 114 Y CB 0.496 38.892 38.460 -0.106 0.000 1.302 114 Y HN 0.164 nan 8.280 nan 0.000 0.590 115 E N 0.862 121.086 120.200 0.039 0.000 2.085 115 E HA -0.265 4.085 4.350 0.001 0.000 0.194 115 E C 1.866 178.471 176.600 0.007 0.000 0.994 115 E CA 1.306 57.720 56.400 0.024 0.000 0.801 115 E CB 0.149 29.854 29.700 0.007 0.000 0.743 115 E HN 0.785 nan 8.360 nan 0.000 0.453 116 E N 0.660 120.855 120.200 -0.009 0.000 2.038 116 E HA -0.177 4.174 4.350 0.001 0.000 0.195 116 E C 2.284 178.808 176.600 -0.127 0.000 1.000 116 E CA 1.002 57.386 56.400 -0.028 0.000 0.803 116 E CB -0.126 29.578 29.700 0.007 0.000 0.750 116 E HN 0.194 nan 8.360 nan 0.000 0.448 117 I N 0.998 121.382 120.570 -0.310 0.000 2.226 117 I HA -0.270 3.900 4.170 0.001 0.000 0.245 117 I C 2.638 178.546 176.117 -0.349 0.000 1.100 117 I CA 0.992 61.917 61.300 -0.625 0.000 1.374 117 I CB -0.410 37.111 38.000 -0.797 0.000 1.057 117 I HN 0.206 nan 8.210 nan 0.000 0.413 118 A N 0.795 123.588 122.820 -0.044 0.000 1.908 118 A HA -0.206 4.115 4.320 0.001 0.000 0.218 118 A C 2.383 180.036 177.584 0.115 0.000 1.181 118 A CA 1.414 53.548 52.037 0.162 0.000 0.627 118 A CB -0.469 18.621 19.000 0.149 0.000 0.818 118 A HN 0.254 nan 8.150 nan 0.000 0.445 119 R N -0.482 120.037 120.500 0.032 0.000 2.096 119 R HA -0.083 4.257 4.340 0.001 0.000 0.235 119 R C 2.108 178.417 176.300 0.014 0.000 1.127 119 R CA 1.446 57.564 56.100 0.029 0.000 0.968 119 R CB -1.098 29.212 30.300 0.016 0.000 0.861 119 R HN 0.457 nan 8.270 nan 0.000 0.440 120 V N 0.654 120.549 119.914 -0.030 0.000 2.358 120 V HA -0.207 3.914 4.120 0.001 0.000 0.246 120 V C 2.140 178.209 176.094 -0.043 0.000 1.047 120 V CA 1.490 63.767 62.300 -0.038 0.000 1.035 120 V CB -0.596 31.231 31.823 0.006 0.000 0.658 120 V HN 0.034 nan 8.190 nan 0.000 0.452 121 F N 1.120 121.080 119.950 0.017 0.000 2.095 121 F HA -0.174 4.354 4.527 0.001 0.000 0.298 121 F C 2.488 178.213 175.800 -0.125 0.000 1.104 121 F CA 1.317 59.318 58.000 0.000 0.000 1.232 121 F CB -1.360 37.782 39.000 0.237 0.000 0.987 121 F HN 0.109 nan 8.300 nan 0.000 0.475 122 A N -0.839 122.085 122.820 0.172 0.000 1.933 122 A HA -0.169 4.152 4.320 0.001 0.000 0.218 122 A C 2.431 179.998 177.584 -0.029 0.000 1.175 122 A CA 2.087 54.166 52.037 0.071 0.000 0.628 122 A CB -1.070 17.974 19.000 0.074 0.000 0.814 122 A HN 0.339 nan 8.150 nan 0.000 0.444 123 S N -0.272 115.396 115.700 -0.053 0.000 2.368 123 S HA -0.055 4.415 4.470 0.001 0.000 0.224 123 S C 1.784 176.272 174.600 -0.186 0.000 1.029 123 S CA 1.295 59.440 58.200 -0.092 0.000 0.988 123 S CB -0.446 62.717 63.200 -0.063 0.000 0.838 123 S HN 0.548 nan 8.310 nan 0.000 0.462 124 I N 1.826 122.210 120.570 -0.311 0.000 2.286 124 I HA -0.219 3.951 4.170 0.001 0.000 0.248 124 I C 2.658 178.483 176.117 -0.487 0.000 1.115 124 I CA 1.017 61.974 61.300 -0.571 0.000 1.392 124 I CB -0.487 36.998 38.000 -0.859 0.000 1.065 124 I HN 0.259 nan 8.210 nan 0.000 0.418 125 A N 0.443 123.039 122.820 -0.373 0.000 1.978 125 A HA -0.154 4.166 4.320 0.001 0.000 0.220 125 A C 2.428 179.964 177.584 -0.080 0.000 1.170 125 A CA 1.667 53.653 52.037 -0.085 0.000 0.636 125 A CB -0.873 18.164 19.000 0.061 0.000 0.810 125 A HN 0.262 nan 8.150 nan 0.000 0.448 126 V N -0.299 119.540 119.914 -0.125 0.000 2.343 126 V HA -0.241 3.879 4.120 0.001 0.000 0.247 126 V C 3.038 179.043 176.094 -0.148 0.000 1.051 126 V CA 1.881 64.101 62.300 -0.133 0.000 1.036 126 V CB -1.167 30.591 31.823 -0.108 0.000 0.654 126 V HN 0.623 nan 8.190 nan 0.000 0.451 127 A N -0.146 122.576 122.820 -0.163 0.000 1.902 127 A HA -0.188 4.133 4.320 0.001 0.000 0.217 127 A C 2.163 179.558 177.584 -0.315 0.000 1.181 127 A CA 1.596 53.516 52.037 -0.194 0.000 0.623 127 A CB -0.385 18.547 19.000 -0.114 0.000 0.818 127 A HN 0.554 nan 8.150 nan 0.000 0.443 128 E N -0.192 119.925 120.200 -0.138 0.000 2.153 128 E HA -0.217 4.133 4.350 0.001 0.000 0.194 128 E C 1.837 178.463 176.600 0.043 0.000 0.988 128 E CA 1.331 57.783 56.400 0.087 0.000 0.811 128 E CB -0.378 29.526 29.700 0.339 0.000 0.746 128 E HN 0.884 nan 8.360 nan 0.000 0.466 129 E N 0.029 120.075 120.200 -0.257 0.000 2.106 129 E HA -0.166 4.184 4.350 0.001 0.000 0.192 129 E C 1.773 178.254 176.600 -0.199 0.000 0.984 129 E CA 0.587 56.606 56.400 -0.635 0.000 0.806 129 E CB -0.145 29.012 29.700 -0.905 0.000 0.750 129 E HN 0.152 nan 8.360 nan 0.000 0.458 130 F N 0.709 120.518 119.950 -0.236 0.000 2.259 130 F HA -0.042 4.485 4.527 0.000 0.000 0.298 130 F C 1.816 177.560 175.800 -0.094 0.000 1.088 130 F CA 1.606 59.511 58.000 -0.159 0.000 1.358 130 F CB -0.261 38.648 39.000 -0.151 0.000 1.040 130 F HN 0.120 nan 8.300 nan 0.000 0.505 131 H N -0.748 118.209 119.070 -0.188 0.000 2.319 131 H HA -0.191 4.365 4.556 0.000 0.000 0.299 131 H C 2.258 177.285 175.328 -0.501 0.000 1.092 131 H CA 1.305 57.101 56.048 -0.420 0.000 1.302 131 H CB -0.110 29.590 29.762 -0.103 0.000 1.373 131 H HN 0.356 nan 8.280 nan 0.000 0.497 132 E N 1.417 121.644 120.200 0.044 0.000 2.077 132 E HA -0.219 4.132 4.350 0.001 0.000 0.193 132 E C 2.264 178.857 176.600 -0.012 0.000 0.989 132 E CA 1.046 57.551 56.400 0.175 0.000 0.800 132 E CB 0.041 29.968 29.700 0.378 0.000 0.746 132 E HN 0.325 nan 8.360 nan 0.000 0.452 133 K N 0.558 120.863 120.400 -0.158 0.000 2.032 133 K HA -0.206 4.114 4.320 0.001 0.000 0.209 133 K C 2.282 178.670 176.600 -0.353 0.000 1.048 133 K CA 1.562 57.715 56.287 -0.222 0.000 0.927 133 K CB -0.060 32.293 32.500 -0.244 0.000 0.712 133 K HN 0.035 nan 8.250 nan 0.000 0.441 134 R N -0.514 119.622 120.500 -0.606 0.000 2.073 134 R HA -0.126 4.214 4.340 0.001 0.000 0.234 134 R C 2.383 178.543 176.300 -0.234 0.000 1.134 134 R CA 1.724 57.485 56.100 -0.564 0.000 0.952 134 R CB -0.484 29.413 30.300 -0.672 0.000 0.850 134 R HN 0.208 nan 8.270 nan 0.000 0.433 135 F N 1.155 121.001 119.950 -0.173 0.000 2.134 135 F HA -0.140 4.387 4.527 0.000 0.000 0.299 135 F C 2.323 178.064 175.800 -0.098 0.000 1.097 135 F CA 0.970 58.887 58.000 -0.139 0.000 1.264 135 F CB -0.842 38.069 39.000 -0.148 0.000 1.001 135 F HN -0.047 nan 8.300 nan 0.000 0.479 136 L N -0.538 120.739 121.223 0.090 0.000 2.056 136 L HA -0.211 4.129 4.340 0.001 0.000 0.207 136 L C 2.141 178.986 176.870 -0.041 0.000 1.078 136 L CA 1.262 56.114 54.840 0.021 0.000 0.749 136 L CB -0.679 41.392 42.059 0.019 0.000 0.901 136 L HN 0.036 nan 8.230 nan 0.000 0.433 137 D N -0.140 120.175 120.400 -0.141 0.000 2.097 137 D HA -0.176 4.464 4.640 0.001 0.000 0.195 137 D C 2.058 178.212 176.300 -0.243 0.000 0.989 137 D CA 1.404 55.256 54.000 -0.246 0.000 0.827 137 D CB -0.195 40.347 40.800 -0.430 0.000 0.966 137 D HN 0.141 nan 8.370 nan 0.000 0.456 138 F N 1.202 121.084 119.950 -0.114 0.000 2.186 138 F HA -0.000 4.527 4.527 0.001 0.000 0.299 138 F C 2.437 178.163 175.800 -0.122 0.000 1.090 138 F CA 0.700 58.615 58.000 -0.142 0.000 1.307 138 F CB -0.786 38.107 39.000 -0.178 0.000 1.019 138 F HN -0.092 nan 8.300 nan 0.000 0.489 139 A N -0.028 122.850 122.820 0.096 0.000 1.902 139 A HA -0.223 4.097 4.320 0.001 0.000 0.217 139 A C 2.346 180.027 177.584 0.162 0.000 1.181 139 A CA 1.817 53.914 52.037 0.099 0.000 0.623 139 A CB -0.793 18.180 19.000 -0.045 0.000 0.818 139 A HN 0.332 nan 8.150 nan 0.000 0.443 140 R N -0.015 120.526 120.500 0.068 0.000 2.081 140 R HA -0.129 4.211 4.340 0.001 0.000 0.235 140 R C 1.932 178.240 176.300 0.013 0.000 1.131 140 R CA 1.777 57.900 56.100 0.040 0.000 0.960 140 R CB -0.451 29.845 30.300 -0.006 0.000 0.856 140 R HN 0.737 nan 8.270 nan 0.000 0.436 141 N N -0.018 118.678 118.700 -0.006 0.000 2.120 141 N HA -0.155 4.585 4.740 0.001 0.000 0.188 141 N C 1.827 177.329 175.510 -0.014 0.000 1.024 141 N CA 1.463 54.506 53.050 -0.010 0.000 0.852 141 N CB -0.082 38.402 38.487 -0.005 0.000 1.003 141 N HN 0.226 nan 8.380 nan 0.000 0.424 142 I N 1.222 121.772 120.570 -0.034 0.000 2.202 142 I HA -0.253 3.917 4.170 0.001 0.000 0.242 142 I C 2.488 178.577 176.117 -0.047 0.000 1.091 142 I CA 1.062 62.325 61.300 -0.060 0.000 1.368 142 I CB -0.170 37.766 38.000 -0.107 0.000 1.058 142 I HN 0.122 nan 8.210 nan 0.000 0.410 143 K N 1.178 121.531 120.400 -0.079 0.000 2.097 143 K HA -0.184 4.136 4.320 0.001 0.000 0.206 143 K C 1.582 178.147 176.600 -0.058 0.000 1.049 143 K CA 1.504 57.702 56.287 -0.147 0.000 0.933 143 K CB 0.066 32.485 32.500 -0.136 0.000 0.717 143 K HN 0.357 nan 8.250 nan 0.000 0.442 144 E N -0.845 119.344 120.200 -0.018 0.000 2.479 144 E HA 0.063 4.413 4.350 0.001 0.000 0.193 144 E C 0.325 176.939 176.600 0.024 0.000 1.049 144 E CA 0.292 56.694 56.400 0.002 0.000 0.870 144 E CB 0.518 30.222 29.700 0.007 0.000 0.944 144 E HN 0.527 nan 8.360 nan 0.000 0.492 145 G N 2.473 111.293 108.800 0.033 0.000 2.295 145 G HA2 -0.289 3.671 3.960 0.001 0.000 0.287 145 G HA3 -0.289 3.671 3.960 0.001 0.000 0.287 145 G C 0.598 175.551 174.900 0.087 0.000 1.055 145 G CA 0.089 45.230 45.100 0.070 0.000 0.922 145 G HN 0.099 nan 8.290 nan 0.000 0.503 146 R N -0.739 119.805 120.500 0.072 0.000 2.543 146 R HA 0.301 4.641 4.340 0.001 0.000 0.323 146 R C 2.036 178.406 176.300 0.116 0.000 1.002 146 R CA 0.376 56.539 56.100 0.104 0.000 1.106 146 R CB 0.079 30.421 30.300 0.070 0.000 1.280 146 R HN 0.400 nan 8.270 nan 0.000 0.549 147 V N 0.009 119.936 119.914 0.022 0.000 2.358 147 V HA -0.149 3.972 4.120 0.001 0.000 0.246 147 V C 1.163 177.141 176.094 -0.194 0.000 1.047 147 V CA 1.821 64.016 62.300 -0.174 0.000 1.035 147 V CB -0.297 31.262 31.823 -0.440 0.000 0.658 147 V HN 0.112 nan 8.190 nan 0.000 0.452 148 F N -1.432 118.652 119.950 0.224 0.000 2.706 148 F HA 0.552 5.079 4.527 0.000 0.000 0.313 148 F C 0.004 175.634 175.800 -0.282 0.000 1.096 148 F CA -0.518 57.427 58.000 -0.090 0.000 1.219 148 F CB 0.656 39.584 39.000 -0.121 0.000 1.051 148 F HN 0.027 nan 8.300 nan 0.000 0.568 149 L N 0.775 122.134 121.223 0.227 0.000 2.455 149 L HA 0.671 5.011 4.340 0.001 0.000 0.264 149 L C -0.982 176.086 176.870 0.331 0.000 0.968 149 L CA -0.515 54.456 54.840 0.218 0.000 0.827 149 L CB 1.357 43.489 42.059 0.121 0.000 1.317 149 L HN -0.191 nan 8.230 nan 0.000 0.407 150 R N 2.566 123.290 120.500 0.373 0.000 2.888 150 R HA 0.437 4.777 4.340 0.001 0.000 0.266 150 R C 0.704 177.104 176.300 0.167 0.000 1.020 150 R CA -0.511 55.742 56.100 0.254 0.000 0.963 150 R CB 1.409 31.857 30.300 0.247 0.000 1.197 150 R HN 0.776 nan 8.270 nan 0.000 0.481 151 E N 0.941 121.204 120.200 0.105 0.000 2.051 151 E HA -0.179 4.171 4.350 0.001 0.000 0.192 151 E C -0.353 176.290 176.600 0.072 0.000 0.991 151 E CA 1.311 57.756 56.400 0.074 0.000 0.799 151 E CB 0.140 29.868 29.700 0.046 0.000 0.748 151 E HN 0.455 nan 8.360 nan 0.000 0.449 152 Q N 0.080 119.920 119.800 0.067 0.000 2.297 152 Q HA 0.604 4.944 4.340 0.001 0.000 0.268 152 Q C -0.898 175.151 176.000 0.081 0.000 1.045 152 Q CA -0.449 55.388 55.803 0.056 0.000 0.861 152 Q CB 2.072 30.825 28.738 0.025 0.000 1.344 152 Q HN 0.341 nan 8.270 nan 0.000 0.452 153 A N 1.065 123.930 122.820 0.074 0.000 2.511 153 A HA 0.413 4.734 4.320 0.001 0.000 0.242 153 A C 0.068 177.681 177.584 0.048 0.000 1.069 153 A CA 0.566 52.659 52.037 0.094 0.000 0.763 153 A CB 0.299 19.334 19.000 0.059 0.000 1.001 153 A HN 0.595 nan 8.150 nan 0.000 0.498 154 T N 1.032 115.620 114.554 0.057 0.000 2.647 154 T HA 0.502 4.852 4.350 0.001 0.000 0.295 154 T C -1.109 173.527 174.700 -0.106 0.000 1.126 154 T CA -0.714 61.331 62.100 -0.091 0.000 1.040 154 T CB 0.837 69.558 68.868 -0.245 0.000 1.472 154 T HN 0.640 nan 8.240 nan 0.000 0.500 155 K N 0.847 121.116 120.400 -0.217 0.000 2.206 155 K HA 0.491 4.812 4.320 0.001 0.000 0.264 155 K C -1.532 174.949 176.600 -0.198 0.000 0.967 155 K CA -0.478 55.745 56.287 -0.106 0.000 0.844 155 K CB 1.305 33.767 32.500 -0.064 0.000 1.099 155 K HN 0.428 nan 8.250 nan 0.000 0.441 156 W N 2.189 123.594 121.300 0.175 0.000 2.587 156 W HA 0.427 5.087 4.660 0.000 0.000 0.324 156 W C 0.053 176.810 176.519 0.397 0.000 1.040 156 W CA -0.733 56.800 57.345 0.314 0.000 1.222 156 W CB 1.308 30.995 29.460 0.377 0.000 1.381 156 W HN 0.301 nan 8.180 nan 0.000 0.483 157 R N 2.546 123.384 120.500 0.563 0.000 2.514 157 R HA 0.578 4.919 4.340 0.001 0.000 0.301 157 R C -0.739 175.669 176.300 0.182 0.000 0.962 157 R CA -0.658 55.652 56.100 0.350 0.000 0.882 157 R CB 1.361 31.778 30.300 0.195 0.000 1.143 157 R HN 0.731 nan 8.270 nan 0.000 0.452 158 C N 5.319 124.536 119.300 -0.138 0.000 2.464 158 C HA 0.274 4.734 4.460 0.001 0.000 0.370 158 C C 1.557 176.432 174.990 -0.191 0.000 1.267 158 C CA -0.411 58.227 59.018 -0.634 0.000 1.781 158 C CB -0.232 27.124 27.740 -0.639 0.000 2.431 158 C HN 0.990 nan 8.230 nan 0.000 0.556 159 R N 3.131 123.577 120.500 -0.090 0.000 2.189 159 R HA -0.093 4.247 4.340 0.001 0.000 0.223 159 R C 2.240 178.530 176.300 -0.015 0.000 1.092 159 R CA 1.254 57.365 56.100 0.020 0.000 0.989 159 R CB -0.224 30.136 30.300 0.099 0.000 0.876 159 R HN 0.820 nan 8.270 nan 0.000 0.457 160 N N 0.524 119.162 118.700 -0.104 0.000 2.171 160 N HA -0.131 4.609 4.740 0.001 0.000 0.184 160 N C 1.546 176.931 175.510 -0.209 0.000 1.021 160 N CA 1.670 54.579 53.050 -0.236 0.000 0.854 160 N CB 0.219 38.319 38.487 -0.645 0.000 0.994 160 N HN 0.370 nan 8.380 nan 0.000 0.426 161 C N -3.110 116.088 119.300 -0.169 0.000 3.724 161 C HA 0.618 5.078 4.460 0.001 0.000 0.327 161 C C 1.382 176.370 174.990 -0.003 0.000 1.490 161 C CA 0.465 59.431 59.018 -0.087 0.000 1.825 161 C CB 0.132 27.820 27.740 -0.087 0.000 2.613 161 C HN 0.439 nan 8.230 nan 0.000 0.692 162 G N 0.367 109.171 108.800 0.007 0.000 2.176 162 G HA2 -0.284 3.676 3.960 0.001 0.000 0.253 162 G HA3 -0.284 3.676 3.960 0.001 0.000 0.253 162 G C -0.146 174.820 174.900 0.111 0.000 0.979 162 G CA 0.335 45.468 45.100 0.054 0.000 0.641 162 G HN 1.047 nan 8.290 nan 0.000 0.530 163 Y N 1.072 121.393 120.300 0.034 0.000 2.702 163 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 163 Y C 0.434 176.467 175.900 0.222 0.000 1.235 163 Y CA 0.293 58.466 58.100 0.122 0.000 1.492 163 Y CB 0.821 39.372 38.460 0.151 0.000 1.308 163 Y HN 0.188 nan 8.280 nan 0.000 0.589 164 V N 7.077 126.628 119.914 -0.605 0.000 2.417 164 V HA 0.204 4.324 4.120 0.001 0.000 0.291 164 V C -0.924 174.869 176.094 -0.502 0.000 1.024 164 V CA -0.696 61.423 62.300 -0.302 0.000 0.861 164 V CB 1.015 32.749 31.823 -0.149 0.000 0.985 164 V HN 0.831 nan 8.190 nan 0.000 0.436 165 H N 3.326 122.374 119.070 -0.037 0.000 2.466 165 H HA 0.544 5.101 4.556 0.001 0.000 0.338 165 H C -0.461 174.989 175.328 0.203 0.000 1.091 165 H CA -0.445 55.673 56.048 0.116 0.000 1.207 165 H CB 1.420 31.337 29.762 0.258 0.000 1.466 165 H HN 0.675 nan 8.280 nan 0.000 0.493 166 E N 3.493 123.411 120.200 -0.470 0.000 2.133 166 E HA 0.550 4.900 4.350 0.001 0.000 0.274 166 E C -0.490 175.879 176.600 -0.385 0.000 0.930 166 E CA -0.449 55.796 56.400 -0.259 0.000 0.770 166 E CB 1.705 31.318 29.700 -0.145 0.000 1.104 166 E HN 0.902 nan 8.360 nan 0.000 0.403 167 G N 0.444 109.245 108.800 0.001 0.000 2.313 167 G HA2 -0.010 3.950 3.960 0.001 0.000 0.296 167 G HA3 -0.010 3.950 3.960 0.001 0.000 0.296 167 G C 0.478 175.587 174.900 0.349 0.000 1.356 167 G CA -0.151 45.021 45.100 0.120 0.000 0.833 167 G HN 0.385 nan 8.290 nan 0.000 0.552 168 T N -2.329 112.383 114.554 0.263 0.000 3.035 168 T HA 0.438 4.788 4.350 0.001 0.000 0.268 168 T C 1.152 176.090 174.700 0.398 0.000 1.109 168 T CA 1.608 63.888 62.100 0.300 0.000 1.119 168 T CB 0.059 69.027 68.868 0.167 0.000 0.900 168 T HN 1.839 nan 8.240 nan 0.000 0.503 169 G N -0.168 108.731 108.800 0.165 0.000 2.692 169 G HA2 0.626 4.587 3.960 0.001 0.000 0.291 169 G HA3 0.626 4.587 3.960 0.001 0.000 0.291 169 G C -1.034 173.298 174.900 -0.946 0.000 1.423 169 G CA -0.657 44.205 45.100 -0.397 0.000 0.843 169 G HN 0.441 nan 8.290 nan 0.000 0.486 170 A N 1.422 123.315 122.820 -1.545 0.000 2.445 170 A HA 0.698 5.018 4.320 0.001 0.000 0.242 170 A C -1.629 175.365 177.584 -0.984 0.000 1.075 170 A CA -0.836 50.423 52.037 -1.296 0.000 0.777 170 A CB -0.028 18.395 19.000 -0.960 0.000 1.013 170 A HN 0.520 nan 8.150 nan 0.000 0.493 171 P HA 0.138 nan 4.420 nan 0.000 0.274 171 P C 0.196 177.181 177.300 -0.524 0.000 1.237 171 P CA -0.233 62.406 63.100 -0.769 0.000 0.793 171 P CB 0.773 32.011 31.700 -0.770 0.000 0.977 172 E N 0.415 120.418 120.200 -0.327 0.000 2.153 172 E HA -0.022 4.328 4.350 0.001 0.000 0.194 172 E C 0.520 177.035 176.600 -0.141 0.000 0.988 172 E CA 1.133 57.398 56.400 -0.226 0.000 0.811 172 E CB -0.072 29.530 29.700 -0.163 0.000 0.746 172 E HN 0.464 nan 8.360 nan 0.000 0.466 173 L N -0.230 120.925 121.223 -0.114 0.000 2.431 173 L HA 0.276 4.617 4.340 0.001 0.000 0.266 173 L C -0.489 176.404 176.870 0.038 0.000 0.978 173 L CA -0.899 53.933 54.840 -0.013 0.000 0.822 173 L CB 2.621 44.657 42.059 -0.038 0.000 1.310 173 L HN -0.051 nan 8.230 nan 0.000 0.409 174 C N 5.120 124.536 119.300 0.194 0.000 2.629 174 C HA 0.216 4.677 4.460 0.001 0.000 0.410 174 C C -0.530 174.428 174.990 -0.052 0.000 1.339 174 C CA -1.113 58.043 59.018 0.230 0.000 1.810 174 C CB 0.225 28.094 27.740 0.214 0.000 2.549 174 C HN 0.639 nan 8.230 nan 0.000 0.589 175 P HA -0.025 nan 4.420 nan 0.000 0.226 175 P C 0.992 178.127 177.300 -0.274 0.000 1.153 175 P CA 1.775 64.705 63.100 -0.283 0.000 0.777 175 P CB 0.134 31.623 31.700 -0.352 0.000 0.794 176 A N 0.198 122.815 122.820 -0.339 0.000 1.901 176 A HA -0.032 4.288 4.320 0.001 0.000 0.210 176 A C 2.255 179.799 177.584 -0.067 0.000 1.208 176 A CA 1.390 53.328 52.037 -0.165 0.000 0.644 176 A CB -1.103 17.843 19.000 -0.091 0.000 0.863 176 A HN 0.425 nan 8.150 nan 0.000 0.454 177 C N -3.734 115.537 119.300 -0.047 0.000 3.183 177 C HA 0.686 5.146 4.460 0.001 0.000 0.285 177 C C 1.614 176.682 174.990 0.129 0.000 1.313 177 C CA 0.086 59.108 59.018 0.007 0.000 1.711 177 C CB -0.391 27.283 27.740 -0.111 0.000 2.135 177 C HN 1.913 nan 8.230 nan 0.000 0.651 178 A N 0.028 122.884 122.820 0.061 0.000 3.153 178 A HA -0.242 4.078 4.320 0.001 0.000 0.265 178 A C 0.016 177.630 177.584 0.050 0.000 1.212 178 A CA 1.679 53.740 52.037 0.041 0.000 1.018 178 A CB -2.999 16.000 19.000 0.000 0.000 1.130 178 A HN 0.895 nan 8.150 nan 0.000 0.873 179 H N 0.620 119.639 119.070 -0.085 0.000 2.607 179 H HA 0.477 5.034 4.556 0.000 0.000 0.367 179 H C -1.730 173.621 175.328 0.039 0.000 1.181 179 H CA -0.572 55.413 56.048 -0.104 0.000 1.402 179 H CB 0.270 29.788 29.762 -0.407 0.000 1.474 179 H HN 0.397 nan 8.280 nan 0.000 0.596 180 P HA -0.020 nan 4.420 nan 0.000 0.272 180 P C 0.531 177.967 177.300 0.228 0.000 1.240 180 P CA -0.352 62.835 63.100 0.144 0.000 0.791 180 P CB 1.107 32.841 31.700 0.057 0.000 0.978 181 K N 1.387 121.801 120.400 0.023 0.000 2.173 181 K HA -0.239 4.081 4.320 0.001 0.000 0.207 181 K C 1.873 178.373 176.600 -0.166 0.000 1.046 181 K CA 1.849 58.068 56.287 -0.115 0.000 0.929 181 K CB -0.805 31.380 32.500 -0.524 0.000 0.720 181 K HN 0.448 nan 8.250 nan 0.000 0.453 182 A N 0.840 123.545 122.820 -0.191 0.000 2.032 182 A HA -0.205 4.116 4.320 0.001 0.000 0.221 182 A C 1.538 179.192 177.584 0.116 0.000 1.165 182 A CA 1.626 53.620 52.037 -0.072 0.000 0.645 182 A CB -0.770 18.151 19.000 -0.132 0.000 0.807 182 A HN 0.490 nan 8.150 nan 0.000 0.453 183 H N -2.542 116.640 119.070 0.185 0.000 2.551 183 H HA 0.129 4.685 4.556 0.000 0.000 0.266 183 H C -0.348 175.032 175.328 0.086 0.000 0.977 183 H CA 0.131 56.239 56.048 0.101 0.000 1.163 183 H CB -0.038 29.695 29.762 -0.048 0.000 1.381 183 H HN 0.490 nan 8.280 nan 0.000 0.581 184 F N 2.003 122.185 119.950 0.387 0.000 2.389 184 F HA 0.178 4.706 4.527 0.001 0.000 0.337 184 F C 0.854 176.995 175.800 0.570 0.000 1.112 184 F CA -0.415 57.859 58.000 0.456 0.000 1.192 184 F CB 0.997 40.234 39.000 0.396 0.000 1.185 184 F HN 0.145 nan 8.300 nan 0.000 0.552 185 E N 1.355 121.977 120.200 0.703 0.000 2.446 185 E HA 0.516 4.867 4.350 0.001 0.000 0.276 185 E C -1.669 175.195 176.600 0.440 0.000 0.969 185 E CA -1.053 55.666 56.400 0.532 0.000 0.800 185 E CB 1.616 31.505 29.700 0.315 0.000 1.341 185 E HN 0.428 nan 8.360 nan 0.000 0.460 186 L N 1.780 123.083 121.223 0.132 0.000 2.410 186 L HA 0.103 4.444 4.340 0.001 0.000 0.273 186 L C 0.350 177.192 176.870 -0.048 0.000 1.152 186 L CA -0.770 53.948 54.840 -0.203 0.000 0.855 186 L CB 0.519 42.395 42.059 -0.305 0.000 1.129 186 L HN 0.508 nan 8.230 nan 0.000 0.463 187 L N 3.858 125.039 121.223 -0.070 0.000 2.534 187 L HA 0.193 4.533 4.340 0.001 0.000 0.271 187 L C 0.348 177.182 176.870 -0.061 0.000 1.178 187 L CA 0.530 55.364 54.840 -0.009 0.000 0.907 187 L CB 0.185 42.236 42.059 -0.012 0.000 1.164 187 L HN 0.654 nan 8.230 nan 0.000 0.482 188 G N 6.301 115.083 108.800 -0.029 0.000 2.416 188 G HA2 0.642 4.602 3.960 0.001 0.000 0.329 188 G HA3 0.642 4.602 3.960 0.001 0.000 0.329 188 G C -0.733 174.021 174.900 -0.243 0.000 1.173 188 G CA -0.508 44.531 45.100 -0.102 0.000 0.929 188 G HN 0.650 nan 8.290 nan 0.000 0.475 189 I N 1.601 121.889 120.570 -0.470 0.000 2.641 189 I HA 0.163 4.334 4.170 0.001 0.000 0.275 189 I C -0.337 175.203 176.117 -0.961 0.000 1.129 189 I CA -0.619 60.011 61.300 -1.117 0.000 1.094 189 I CB 1.243 38.705 38.000 -0.896 0.000 1.232 189 I HN 0.720 nan 8.210 nan 0.000 0.503 190 N N 5.436 123.697 118.700 -0.731 0.000 3.228 190 N HA 0.468 5.208 4.740 0.001 0.000 0.289 190 N C -0.856 174.659 175.510 0.008 0.000 1.419 190 N CA -0.678 52.214 53.050 -0.264 0.000 1.088 190 N CB 0.564 39.019 38.487 -0.053 0.000 1.357 190 N HN 0.535 nan 8.380 nan 0.000 0.504 191 W N 0.000 121.290 121.300 -0.016 0.000 2.388 191 W HA 0.000 4.660 4.660 0.001 0.000 0.303 191 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 191 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535